Cu_(59)团簇在升温过程中结构变化的分子动力学研究  

Molecular Dynamics Study on Structural Change of a Cu_(59) Cluster During Heating

作　　者：张林[1] 孙海霞[1] 

机构地区：[1]东北大学理学院,辽宁沈阳110004

出　　处：《东北大学学报（自然科学版）》2009年第6期909-912,共4页Journal of Northeastern University(Natural Science)

基　　金：国家自然科学基金资助项目(50572013);国家重点基础研究发展计划项目(G2006CB605103)

摘　　要：应用基于嵌入原子势的分子动力学方法研究了一个Cu59团簇在升温过程中由固态转变为熔体的结构演化过程.根据由原子密度分布函数确定的4个壳层内原子局域结构随温度升高所发生变化的分析表明,在升温过程中由于原子之间连续地交换位置,团簇结构发生了三个阶段的变化.首先在团簇内部形成由13个原子组成的近二十面体结构,继之各壳层内的原子结构逐渐变得无序,并最终形成原子分布于3个壳层内的处于熔融状态的Cu59团簇.The structural change in a Cu59 cluster from solid-state to melt during heating was investigated with the molecular dynamics simulations based on embedded-atom potential. Analyzing the local change in atomic structure in the 4 shells, which are determined by the atomic density distribution function with rising temperature, it was found that the Cu59 cluster structure changed in 3 stages due to the continuous interatomic position interchange during heating. First, a near-icosahedral structure takes place, which is composed of thirteen atoms and formed inside the cluster. Then, the atomic structure within every shell gradually changes disorderly. Finally, the molten-state Cu59 cluster is formed, of which the atoms are distributed within 3 shells.

关 键 词：铜团簇 分子动力学 计算机模拟 表面 相变 

分 类 号：O411.3[理学—理论物理]